N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 467029
• 分子式: C22H30N8O
• 平均质量: 422.5266
• 单一同位素质量: 422.25425762
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H30N8O/c1-17-8-10-28(11-9-17)15-21-24-25-26-30(21)16-22(31)27(3)13-19-12-23-29(14-19)20-7-5-4-6-18(20)2/h4-7,12,14,17H,8-11,13,15-16H2,1-3H3
• InChIKey: ODWGQGXYKQHSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9973142
• LogD (pH = 7.4): 1.9054881
• Log P: 1.946766
• 摩尔折射率: 133.8106 cm^3
• 极化性: 46.08654 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.46
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7